CID 15954963

Chembl238864

Structural Information

Molecular Formula
C29H36N4O2
SMILES
CC(C)N=C(C1=CC2=C(C=C1)OC(=C2)CCCCCC3=CC4=C(O3)C=CC(=C4)C(=NC(C)C)N)N
InChI
InChI=1S/C29H36N4O2/c1-18(2)32-28(30)20-10-12-26-22(14-20)16-24(34-26)8-6-5-7-9-25-17-23-15-21(11-13-27(23)35-25)29(31)33-19(3)4/h10-19H,5-9H2,1-4H3,(H2,30,32)(H2,31,33)
InChIKey
AOHLKUJIFWADQW-UHFFFAOYSA-N
Compound name
N'-propan-2-yl-2-[5-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]pentyl]-1-benzofuran-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

472.2838 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.29108 228.9
[M+Na]+ 495.27302 233.2
[M-H]- 471.27652 240.4
[M+NH4]+ 490.31762 239.4
[M+K]+ 511.24696 230.6
[M+H-H2O]+ 455.28106 220.0
[M+HCOO]- 517.28200 252.0
[M+CH3COO]- 531.29765 254.6
[M+Na-2H]- 493.25847 225.8
[M]+ 472.28325 235.5
[M]- 472.28435 235.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.